ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C18H24N6O4 — CID 112957153

IUPACethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(OC)cc3OC)n2)CC1
InChIInChI=1S/C18H24N6O4/c1-4-28-18(25)24-9-7-23(8-10-24)17-21-16(12-19-22-17)20-14-6-5-13(26-2)11-15(14)27-3/h5-6,11-12H,4,7-10H2,1-3H3,(H,20,21,22)
InChIKeyWIYLPKDWNGIENO-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.91
Rot. Bonds6

About ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 112957153) has the molecular formula C18H24N6O4 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID112957153
Molecular FormulaC18H24N6O4
Molecular Weight388.43 g/mol
Exact Mass388.19
IUPAC Nameethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(Nc3ccc(OC)cc3OC)n2)CC1
InChIInChI=1S/C18H24N6O4/c1-4-28-18(25)24-9-7-23(8-10-24)17-21-16(12-19-22-17)20-14-6-5-13(26-2)11-15(14)27-3/h5-6,11-12H,4,7-10H2,1-3H3,(H,20,21,22)
InChIKeyWIYLPKDWNGIENO-UHFFFAOYSA-N
XLogP1.91
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[5-(2,3,4-trifluoroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957184
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135
1-[4-[5-(2-methoxyanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947103
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946068
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968026
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112942873
ethyl 4-[[5-(2-methoxy-5-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956979
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947157

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 112957153) is ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(Nc3ccc(OC)cc3OC)n2)CC1.
What is the InChIKey of ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is WIYLPKDWNGIENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4/c1-4-28-18(25)24-9-7-23(8-10-24)17-21-16(12-19-22-17)20-14-6-5-13(26-2)11-15(14)27-3/h5-6,11-12H,4,7-10H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).